1-({5-[(3-fluoro-2-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 779255
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c(c(F)ccc1)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cccc(c1C)F
• InChI: InChI=1S/C19H26FN5O/c1-14-15(6-4-7-18(14)20)12-24-8-5-9-25-17(13-24)10-16(22-25)11-21-19(26)23(2)3/h4,6-7,10H,5,8-9,11-13H2,1-3H3,(H,21,26)
• InChIKey: CYBHQKYTPOKHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(3-fluoro-2-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(3-fluoro-2-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(3-fluoro-2-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.708499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26874503
• LogD (pH = 7.4): 1.3462918
• Log P: 1.6714286
• 摩尔折射率: 112.0133 cm^3
• 极化性: 37.794563 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.74
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4